Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 8w4t.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "907dd1679be73f1998295e809e8df037",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 74.776,
    "b": 74.776,
    "c": 131.889,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.199],
    "number_observations_unique": 22346,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 9.1
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 19.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.20],
      "number_observations_unique": 1072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.549
        },
        {
          "type": "R(meas)",
          "value": 2.638
        },
        {
          "type": "R(pim)",
          "value": 0.672
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.712
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.24],
      "number_observations_unique": 1089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.555
        },
        {
          "type": "R(meas)",
          "value": 1.602
        },
        {
          "type": "R(pim)",
          "value": 0.380
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 17.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.28],
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.017
        },
        {
          "type": "R(meas)",
          "value": 2.073
        },
        {
          "type": "R(pim)",
          "value": 0.474
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 18.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.32],
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.766
        },
        {
          "type": "R(meas)",
          "value": 1.813
        },
        {
          "type": "R(pim)",
          "value": 0.407
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.37],
      "number_observations_unique": 1083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.462
        },
        {
          "type": "R(meas)",
          "value": 1.500
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.42],
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.211
        },
        {
          "type": "R(meas)",
          "value": 1.242
        },
        {
          "type": "R(pim)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.48],
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "R(meas)",
          "value": 0.944
        },
        {
          "type": "R(pim)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.54],
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "R(meas)",
          "value": 0.684
        },
        {
          "type": "R(pim)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.61],
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(meas)",
          "value": 0.491
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 18.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.69],
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.77],
      "number_observations_unique": 1105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.316
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.87],
      "number_observations_unique": 1095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.99],
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.29,3.12],
      "number_observations_unique": 1105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.29],
      "number_observations_unique": 1126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 18.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.49],
      "number_observations_unique": 1132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.14,3.76],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.74,4.14],
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.97,4.74],
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 18.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.97],
      "number_observations_unique": 1237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 17.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.199	5.970	2.240
R(merge)	0.1090	0.0420	1.5550
R(meas)	0.1120	0.0430	1.6020
R(pim)	0.0260	0.0110	0.3800
CC(1/2)	0.990	0.998	0.830
Completeness [%]	100.0	99.4	100.0
Multiplicity	19.0	17.7	17.4

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.970	0.0420	0.0430	0.0110	0.998	99.4	17.7
5.970	-	4.740	0.0540	0.0560	0.0130	0.996	100.0	18.2
4.740	-	4.140	0.0580	0.0600	0.0140	0.998	100.0	19.4
4.140	-	3.760	0.0650	0.0670	0.0150	0.998	100.0	20.1
3.760	-	3.490	0.0760	0.0780	0.0180	0.997	100.0	19.6
3.490	-	3.290	0.0910	0.0940	0.0220	0.997	100.0	18.4
3.290	-	3.120	0.1170	0.1200	0.0270	0.996	100.0	19.7
3.120	-	2.990	0.1760	0.1810	0.0400	0.997	100.0	20.1
2.990	-	2.870	0.2370	0.2430	0.0530	0.993	100.0	20.2
2.870	-	2.770	0.3080	0.3160	0.0690	0.991	100.0	20.3
2.770	-	2.690	0.3850	0.3960	0.0900	0.987	100.0	19.2
2.690	-	2.610	0.4780	0.4910	0.1130	0.990	100.0	18.5
2.610	-	2.540	0.6660	0.6840	0.1550	0.978	100.0	19.1
2.540	-	2.480	0.9190	0.9440	0.2110	0.966	100.0	19.4
2.480	-	2.420	1.2110	1.2420	0.2760	0.964	100.0	19.8
2.420	-	2.370	1.4620	1.5000	0.3340	0.922	100.0	19.7
2.370	-	2.320	1.7660	1.8130	0.4070	0.921	100.0	19.5
2.320	-	2.280	2.0170	2.0730	0.4740	0.929	100.0	18.7
2.280	-	2.240	1.5550	1.6020	0.3800	0.830	100.0	17.4
2.240	-	2.200	2.5490	2.6380	0.6720	0.712	100.0	14.7